The convergence of the excitation energy for the atomic excitation from CCSD(T) calculations using the series of basis sets with the electrons correlated. In addition, the differences between all-electron (DKH3) and PP results at the aug-cc-pwCVTZ level are shown.
Parameters (in atomic units) of the PPs for Hf through W.
Parameters (in atomic units) of the PPs for Re through Pt.
Accuracy of the PP ﬁt: maximum absolute deviations of the PP results from the all-electron valence-energy differences, with root mean square deviations given in parentheses (all in eV).
Accuracy of the PP ﬁt: mean absolute errors of orbital energies, , and radial orbital expectation values, and (in percent).
Neutral atom states (cation ground states in parentheses and anion ground states in square brackets) used in the basis set optimizations and calculations of the present work with their corresponding electronic configurations. Note that refers to the total number of valence electrons ( and ).
Calculated atomic IPs compared to their experimental values. All values are in kcal/mol.
Calculated atomic EAs compared to their experimental values (see footnotes to Table VI). All values are in kcal/mol.
Calculated atomic excitation energies compared to their experimental values (see footnote to Table VI). All values are in kcal/mol.
Differences between second- and third-order DKH IPs, EAs, and excitation energies of this work calculated at the CCSD(T)/aug-cc-pwCVTZ-DK level of theory (calculated as DKH3—DKH2 with correlation of the electrons). All values are in kcal/mol.
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